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9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) : A Conference Selection from Theoretical Chemistry Accounts / / edited by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle
| 9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) : A Conference Selection from Theoretical Chemistry Accounts / / edited by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (229 p.) |
| Disciplina | 540 |
| Collana | Highlights in theoretical chemistry |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Physical Chemistry |
| ISBN | 3-662-49221-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Preface to the ESPA-2014 special issue; AMOEBA force field parameterization of the azabenzenes; 1 Introduction; 2 Computational details; 2.1 Quantum calculations; 2.2 Force field; 2.2.1 The AMOEBA formalism; 2.2.2 Details of AMOEBA calculations; 2.3 Parameterization; 2.4 Atomic multipoles; 3 Force field validation and refinement of vdW parameters; 3.1 Bonded interactions, force constants, and vibrational frequencies; 3.2 Molecular multipoles and electrostatic potential; 3.3 Intermolecular interactions; 4 Conclusions; 5 Supporting information; References
Triplet-singlet gap in structurally flexible organic diradicals1 Introduction; 2 Model systems; 2.1 Computational approach; 3 Results and discussion; 3.1 Local minima, isomers and enantiomers; 3.2 Triplet-singlet gaps; 4 Conclusions; References; Separating nuclear spin isomers using a pump-dump laser scheme; 1 Introduction; 2 Methods; 3 Results and discussion; 3.1 Pump process; 3.2 Dump process; 4 Conclusion; References; Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor; 1 Introduction; 2 General formalism: spin partition of TPS tensor 3 Computational details4 Results and discussions; 4.1 Equally spaced hydrogen chains; 4.2 Dimerized chains; 4.2.1 Fixed-bond dimerized hydrogen chains; 4.2.2 Homothetic dimerized hydrogen chains; 4.3 Asymptotic behavior of the longitudinal position-spread tensors; 5 Conclusions; References; Invariant time-dependent exchange perturbation theory and its application to the particles collision problem; 1 Introduction; 2 Exchange perturbation theory (EPT), time-dependent perturbation; 3 Perturbation theory to the first order; 4 Perturbation theory to the second and higher orders 5 S-scattering and T-matrix elements6 Collisions with exchange of electrons; 7 Scattering of proton by lithium atom with electron exchange; 8 Conclusions; Appendix 1; Appendix 2; Appendix 3; References; On the definition of molecular dynamic magnetizability; 1 Introduction; 2 Electromagnetic multipole moment operators and the interaction Hamiltonian; 3 Induced electric dipole moment; 4 Induced magnetic dipole moment; 5 Change of response properties and equivalence conditions in a translation of coordinates; 5.1 Magnitude of origin-shift vectors 5.2 Translation of frequency-dependent response tensors6 Variation of frequency-dependent moments in acoordinate translation; 7 Orders of magnitude; 8 Concluding remarks; References; Toward (car)borane-based molecular magnets; 1 Introduction; 1.1 The theoretical models; 1.1.1 Two magnetic sites system; 1.1.2 Three magnetic sites systems; 1.1.3 Four magnetic sites system; 2 Results and discussion; 3 Concluding remarks; References; Theoretical analysis of vibrational modes in uranyl aquo chloro complexes; 1 Introduction; 2 Computational aspects; 3 Results and discussion; 4 Conclusions References |
| Record Nr. | UNINA-9910254055303321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Accurate Calibration of Raman Systems : At the Karlsruhe Tritium Neutrino Experiment / / by Magnus Schlösser
| Accurate Calibration of Raman Systems : At the Karlsruhe Tritium Neutrino Experiment / / by Magnus Schlösser |
| Autore | Schlösser Magnus |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (226 p.) |
| Disciplina | 535.846 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Particles (Nuclear physics)
Quantum field theory Atomic structure Molecular structure Spectrum analysis Microscopy Elementary Particles, Quantum Field Theory Atomic/Molecular Structure and Spectra Spectroscopy and Microscopy |
| ISBN | 3-319-06221-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- The KATRIN Experiment -- Theory of Quantitative Raman spectroscopy -- Experimental Setup -- Calibration Based on Theoretical Intensities and Spectral Sensitivity -- Calibration Based on Accurate Gas Samples -- Comparison of Calibration Methods -- Summary and Outlook -- Appendix A Statistical Terms -- Appendix B Complete Derivation of Integration Formula for Depolarization Measurements -- Appendix C Jones Calculations for Polarization Aberrations in the Raman Collection System -- Appendix D Measurements of Polarization Aberrations in Raman Cell Windows -- Appendix D Error Estimation in Depolarization Ratio Measurements -- Appendix F Relation Between Experimental Error of Raman Intensities and Depolarization Ratios -- Appendix H Demonstration of Bootstrapping on HYDE Data -- Appendix I Publications. |
| Record Nr. | UNINA-9910300396803321 |
Schlösser Magnus
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Accurate Structure Determination of Free Molecules / / by Jean Demaison, Natalja Vogt
| Accurate Structure Determination of Free Molecules / / by Jean Demaison, Natalja Vogt |
| Autore | Demaison J (Jean) |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XVIII, 277 p. 42 illus., 24 illus. in color.) |
| Disciplina | 541.22 |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Spectrum analysis
Atomic structure Molecular structure Crystallography Spectroscopy Atomic and Molecular Structure and Properties Crystallography and Scattering Methods |
| ISBN | 3-030-60492-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Computational methods -- Diatomic molecules -- Rotation of the polyatomic molecule -- The vibrations of polyatomic molecule -- Equilibrium structures from spectroscopy -- Molecular structures from gas-phase electron diffraction -- Models of chemical bonding and "empirical" methods -- Least-squares method -- Databases with information on molecular structure. |
| Record Nr. | UNINA-9910431353103321 |
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Demaison J (Jean)
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Acta crystallographica . Section D Structural biology
| Acta crystallographica . Section D Structural biology |
| Pubbl/distr/stampa | [Malden, MA] : , : John Wiley & Sons Ltd. |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
X-ray crystallography
Crystallography Molecular biology Molecular structure Biomolecules - Structure Cytology Molecular Structure Chemistry Techniques, Analytical Biochemical Phenomena |
| Soggetto genere / forma |
Periodicals.
Periodical |
| Soggetto non controllato | Materials Science |
| ISSN | 2059-7983 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Acta cryst. D, Structural biology
Structural biology |
| Record Nr. | UNISA-996212199703316 |
| [Malden, MA] : , : John Wiley & Sons Ltd. | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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Acta crystallographica . Section D Structural biology
| Acta crystallographica . Section D Structural biology |
| Pubbl/distr/stampa | [Malden, MA] : , : John Wiley & Sons Ltd. |
| Descrizione fisica | 1 online resource |
| Soggetto topico |
X-ray crystallography
Crystallography Molecular biology Molecular structure Biomolecules - Structure Cytology Molecular Structure Chemistry Techniques, Analytical Biochemical Phenomena Cristal·lografia |
| Soggetto genere / forma |
Periodicals.
Periodical Revistes electròniques |
| ISSN | 2059-7983 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti |
Acta cryst. D, Structural biology
Structural biology |
| Record Nr. | UNINA-9910137525603321 |
| [Malden, MA] : , : John Wiley & Sons Ltd. | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advanced Time-Correlated Single Photon Counting Applications / / edited by Wolfgang Becker
| Advanced Time-Correlated Single Photon Counting Applications / / edited by Wolfgang Becker |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (639 p.) |
| Disciplina | 539.7217 |
| Collana | Springer Series in Chemical Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Optics Electrodynamics Atomic structure Molecular structure Physical measurements Measurement Signal processing Image processing Speech processing systems Physical Chemistry Classical Electrodynamics Atomic/Molecular Structure and Spectra Measurement Science and Instrumentation Signal, Image and Speech Processing |
| ISBN | 3-319-14929-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction into TCSPC -- Clinical and Preclinical Application of TCSPC -- Protein Structure and Protein Interaction -- NADH Dynamics -- Measurement of Local Environment Parameters in Biological Systems -- Oxygen Concentration Measurement in Biological tissue by Phosophorescence Lifetime Measurement. |
| Record Nr. | UNINA-9910298613003321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology / / edited by Alexander V. Glushkov, Olga Yu. Khetselius, Jean Maruani, Erkki Brändas
| Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology / / edited by Alexander V. Glushkov, Olga Yu. Khetselius, Jean Maruani, Erkki Brändas |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021 |
| Descrizione fisica | 1 online resource (361 pages) |
| Disciplina | 539.14 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Bioinformatics Electronics Optical materials Theoretical Chemistry Atomic and Molecular Structure and Properties Computational and Systems Biology Electronics and Microelectronics, Instrumentation Optical Materials |
| ISBN | 3-030-68314-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I. Atomic Systems -- Auger Spectroscopy of Multielectron Atoms: Generalized Energy Formalism (Alexander V. Glushkov) -- Advanced Relativistic Energy Approach in Electron-Collisional and Radiative Spectroscopy of Ions in Plasmas (Vasily V. Buyadzhi, Eugeny V. Ternovsky, Alexander V. Glushkov, and Anna A. Kuznetsova) -- The Schrödinger Equation with Power Potentials: Exactly Solvable Problems (Jacek Karwowski and Henryk A. Witek) -- Electron-β-Nuclear Spectroscopy of Atomic Systems and Many-Body Perturbation Theory Approach to computing β-Decay Parameters (Olga Yu. Khetselius, Valentin B. Ternovsky, Yulia V. Dubrovskaya, and Andrei A. Svinarenko) -- Relativistic Quantum Chemistry and Spectroscopy of Some Kaonic Atoms: Hyperfine and Strong-Interaction Effects (Olga Yu. Khetselius, Valentin B. Ternovsky, Inga N. Serga, and Andrey A. Svinarenko) -- Part II. Molecular Systems -- Atomic Electric Multipole and Polarizability Models for C6X6 Molecules (X = F, Cl, Br) (Claude Millot) -- A Quasiparticle Fermi-Liquid Density Functional Approach to Atomic and Diatomic Systems. Spectroscopic factors (Alexander V. Glushkov, Anna V. Ignatenko, Andrey V. Tsudik, and Alexei L. Mykhailov) -- Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets: Theory and Selected Examples (Bruno Nunes Cabral Tenorio, Sonia Coriani, Alexandre Braga Rocha, and Marco Antonio Chaer Nascimento) -- Advanced Quantum Approach to the Calculation of Probabilities of Cooperative Electronic-Vibrational-Nuclear Transitions in Spectra of Diatomic Molecules (Alexander V. Glushkov, Eugeny V. Ternovsky, Valery F. Mansarliysky, and Pavel A. Zaichko) -- Advanced Quantum-Kinetic Model of Energy Exchange in Atmospheric Molecule Mixtures and CO2 Laser-Molecule Interaction (Olga Yu. Khteselius, Alexander V. Glushkov, Sergei N. Stepanenko, Andrey A. Svinarenko, and Vasily V. Buyadzhi) -- Part III. Biochemistry and Biophysics -- Roles of the Phenol OH Groups in the Reducing Ability ofAntioxidant Acylphloroglucinols: a DFT study (Liliana Mammino) -- Complexes in which two Hyperjovinol-A Molecules bind to a Cu2+ Ion: a DFT study (Liliana Mammino) -- Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules. (Liliana Mammino) -- Part IV. Quantum Theory and Life Sciences -- Nonlinear Dynamics of Complex Neurophysiologic Systems within a Quantum-Chaos Geometric Approach (Alexander V. Glushkov and Olga Yu. Khetselius) -- A Universe in our Brain: Carnot’s Engine and Maxwell’s Demon (Erkki J. Brändas) -- Structure Waves in Biopolymers and Biological Evolution Paths (Jean Maruani) . |
| Record Nr. | UNINA-9910488693703321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas
| Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XVI, 469 p.) |
| Disciplina | 541.28 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Bioinformatics Quantum theory Theoretical Chemistry Atomic and Molecular Structure and Properties Computational and Systems Biology Quantum Physics |
| ISBN | 3-030-34941-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part 1: Exotic Atomic Systems -- Chapter 1. Advanced Relativistic Energy Approach in the Spectroscopy of Auto-ionization States of Multi-electron Atomic Systems (Alexander V. Glushkov ) -- Chapter 2. Relativistic Quantum Chemistry and Spectroscopy of Kaonic Atomic Systems with Accounting for Radiative and Strong Interaction Effects(O. Yu. Khetselius, V. B. Ternovsky, Y.V. Dubrovskaya, I.N. Serga,and A. A. Svinarenko) -- Chapter 3. Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Field (Valentin B. Ternovsky, Alexander V. Glushkov, Anna A. Kuznetsova, and Andrey V. Tsudik) -- Chapter 4. Hyperfine and Electroweak Interactions in Heavy Finite Fermi Systems and Parity Non-conservation Effect(Olga Yu. Khetselius, Alexander V. Glushkov, Eugeny Ternovsky,Vasily V. Buyadzhi, and Aleksii L. Mykhailov ) -- Part 2: Clusters and Molecules Interactions -- Chapter 5.Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms (David Dell’Angelo). – Chapter 6. A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)(Partricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides, Alessandra F. Albernaz, Federico Palazzetti, and Fernando Pirani) -- Chapter 7. A Theoretical Study on the Reaction between Chloroacetic Acid and Thiourea(Mwadham M. Kabanda and Kgalaletso P. Otukile ) -- Chapter 8. Density Functional Theory Studies of Ruthenium (N3) Dye Adsorbed on a TiO2 Brookite Nanocluster for Application to Dye Sensitized Solar Cells (I. F. Elegbeleye, N. E. Maluta, and R. R. Maphanga) -- Part 3: Biochemistry and Biophysics -- Chapter 9. Complexes of Furonewguinone-B with a Cu2+ Ion. A DFT Study (Liliana Mammino) -- Chapter 10. Computational Study of Shuangancistrotectorine-A: A Naphthyliso-quinoline Alkaloid with Antimalarial Activity(Mireille Bilonda and Liliana Mammino) -- Chapter 11. Ab initio and DFT Computational Study of Myristinin-A and a Structurally Related Molecule(Neani Tshilande and Liliana Mammino) -- Chapter 12.Current Problems in Computer Simulation of Variability of the Three-Dimensional Structure of DNA( V. Poltev, V.M. Anisimov1, V. Dominguez, A. Deriabina, E. Gonzalez, D. Garcia, V. Vázquez-Báez, F. Rivas) -- Part 4: Fundamental Theory -- Chapter 13. Efficient ‘Middle’ Thermostat Scheme for the Quantum / Classical Canonical Ensemble via Molecular Dynamics (Xinzijian Liu, Kangyu Yan, and Jian Liu) -- Chapter 14. Megascopic Quantum Phenomena: A Critical Study of Physical Interpretations (Michal Crvek) -- Chapter 15. Is Abiogenesis Supported by the Second Law of Thermodynamics? (Erkki J. Brändas) -- Chapter 16. Can Quantum Theory Concepts ShedLight on Biological Evolution Processes? (Jean Maruani). |
| Record Nr. | UNINA-9910380724803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Analyzing Power Measurement for p + 3He Elastic Scattering at Intermediate Energies / / by Atomu Watanabe
| Analyzing Power Measurement for p + 3He Elastic Scattering at Intermediate Energies / / by Atomu Watanabe |
| Autore | Watanabe Atomu |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2021 |
| Descrizione fisica | 1 online resource (XV, 121 p. 87 illus., 67 illus. in color.) |
| Disciplina | 539.7 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Nuclear physics
Nuclear magnetic resonance Atomic structure Molecular structure Nuclear Physics Magnetic Resonance (NMR, EPR) Atomic and Molecular Structure and Properties |
| ISBN | 981-15-9445-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Polarized 3He Target -- 3He Polarimetry -- Measurement of the Absolute 3He Polarization at RANS -- Measurement of 3He Analyzing Power -- Discussion -- Summary and Conclusion. |
| Record Nr. | UNINA-9910863275503321 |
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Watanabe Atomu
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Annual review of biophysics
| Annual review of biophysics |
| Pubbl/distr/stampa | Palo Alto, CA, : Annual Reviews, ©2008- |
| Descrizione fisica | 1 online resource |
| Disciplina | 571.4 |
| Soggetto topico |
Biophysics
Biomolecules Molecular structure Biophysik Biofysik |
| Soggetto genere / forma |
Periodical
Periodicals. |
| Soggetto non controllato |
4006891-2 Biophysik
Zeitschrift |
| ISSN | 1936-1238 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996262750203316 |
| Palo Alto, CA, : Annual Reviews, ©2008- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
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